Origin of d0 magnetism in II-VI and III-V semiconductors by substitutional doping at anion site

By first-principles electronic structure calculations on carbon and nitrogen doped II-VI and III-V semiconductors, we demonstrate that substitutional doping at anion site by 2p light elements results in spontaneous spin polarization. However, to have a stable magnetic ground state, the 2p orbitals of the dopant must be sufficiently localized in the energy gap of the host semiconductors. The spin magnetic moment is sensitive to the relative strength of electronegativities of the dopant and the anion in the host semiconductor. Dopants with weaker electronegativity than anion in the host semiconductor should be used to produce magnetic semiconductor by anion substitutional doping with 2p light elements.